REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2fs1_1_A DATA FIRST_RESID 1 DATA SEQUENCE MEAVDANSLA QAKEAAIKEL KQYGIGDYYI KLINNAKTVE GVESLKNEIL DATA SEQUENCE KALPTE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 1 M C 0.000 176.300 176.300 -0.000 0.000 1.140 1 M CA 0.000 55.300 55.300 -0.000 0.000 0.988 1 M CB 0.000 32.600 32.600 -0.000 0.000 1.302 2 E N 0.959 121.158 120.200 -0.000 0.000 2.102 2 E HA 0.048 4.398 4.350 -0.000 0.000 0.190 2 E C 0.248 176.848 176.600 -0.000 0.000 0.971 2 E CA 1.116 57.515 56.400 -0.000 0.000 0.821 2 E CB 0.908 30.607 29.700 -0.000 0.000 0.777 2 E HN 0.414 8.892 8.360 -0.000 -0.118 0.460 3 A N -1.581 121.239 122.820 -0.000 0.000 3.089 3 A HA 0.064 4.384 4.320 0.000 0.000 0.137 3 A C -0.942 176.642 177.584 0.000 0.000 1.386 3 A CA 0.342 52.379 52.037 0.000 0.000 1.843 3 A CB 1.025 20.025 19.000 0.000 0.000 1.765 3 A HN -0.056 8.094 8.150 -0.000 0.000 0.779 4 V N -3.767 116.147 119.914 0.000 0.000 4.337 4 V HA 0.340 4.460 4.120 0.000 0.000 0.689 4 V C -1.012 175.082 176.094 0.001 0.000 2.062 4 V CA -0.303 61.997 62.300 0.000 0.000 2.964 4 V CB 0.641 32.464 31.823 0.001 0.000 1.062 4 V HN -0.311 7.879 8.190 0.000 0.000 0.630 5 D N 2.922 123.322 120.400 0.000 0.000 2.123 5 D HA -0.174 4.466 4.640 0.000 0.000 0.200 5 D C 1.509 177.809 176.300 0.000 0.000 0.976 5 D CA 2.529 56.529 54.000 0.000 0.000 0.831 5 D CB -0.763 40.036 40.800 -0.000 0.000 0.974 5 D HN 0.327 8.697 8.370 0.000 0.000 0.469 6 A N -0.888 121.932 122.820 0.000 0.000 1.969 6 A HA -0.304 4.016 4.320 -0.000 0.000 0.218 6 A C 1.757 179.342 177.584 0.001 0.000 1.169 6 A CA 2.971 55.008 52.037 0.000 0.000 0.635 6 A CB -0.752 18.248 19.000 -0.000 0.000 0.810 6 A HN 0.168 8.318 8.150 -0.000 0.000 0.445 7 N N -2.462 116.239 118.700 0.001 0.000 2.106 7 N HA -0.207 4.534 4.740 0.001 0.000 0.188 7 N C 2.470 177.981 175.510 0.002 0.000 1.029 7 N CA 3.064 56.115 53.050 0.001 0.000 0.848 7 N CB -0.455 38.032 38.487 0.001 0.000 1.007 7 N HN 0.011 8.375 8.380 0.001 0.016 0.423 8 S N 0.205 115.906 115.700 0.002 0.000 2.402 8 S HA -0.179 4.293 4.470 0.003 0.000 0.229 8 S C 1.907 176.508 174.600 0.003 0.000 1.021 8 S CA 2.427 60.629 58.200 0.002 0.000 0.974 8 S CB -0.031 63.171 63.200 0.002 0.000 0.800 8 S HN -0.561 7.749 8.310 0.001 0.000 0.484 9 L N 1.163 122.388 121.223 0.002 0.000 2.027 9 L HA -0.234 4.108 4.340 0.002 0.000 0.206 9 L C 0.962 177.833 176.870 0.003 0.000 1.074 9 L CA 2.828 57.670 54.840 0.002 0.000 0.745 9 L CB -0.362 41.697 42.059 0.001 0.000 0.898 9 L HN -0.283 7.845 8.230 0.002 0.102 0.433 10 A N -3.172 119.649 122.820 0.003 0.000 2.070 10 A HA -0.395 3.927 4.320 0.003 0.000 0.220 10 A C 1.442 179.029 177.584 0.005 0.000 1.159 10 A CA 2.906 54.945 52.037 0.003 0.000 0.656 10 A CB -0.657 18.344 19.000 0.002 0.000 0.800 10 A HN -0.348 7.803 8.150 0.002 0.000 0.453 11 Q N -0.710 119.093 119.800 0.005 0.000 2.089 11 Q HA -0.192 4.152 4.340 0.007 0.000 0.195 11 Q C 1.946 177.952 176.000 0.010 0.000 0.963 11 Q CA 2.541 58.349 55.803 0.007 0.000 0.834 11 Q CB -0.328 28.414 28.738 0.006 0.000 0.906 11 Q HN -0.604 7.512 8.270 0.005 0.157 0.452 12 A N -0.518 122.308 122.820 0.009 0.000 1.958 12 A HA -0.375 3.953 4.320 0.014 0.000 0.221 12 A C 1.709 179.303 177.584 0.016 0.000 1.178 12 A CA 3.356 55.400 52.037 0.012 0.000 0.642 12 A CB -0.444 18.561 19.000 0.009 0.000 0.816 12 A HN -0.328 7.827 8.150 0.007 0.000 0.453 13 K N -4.099 116.309 120.400 0.014 0.000 2.063 13 K HA -0.176 4.157 4.320 0.022 0.000 0.204 13 K C 2.070 178.682 176.600 0.020 0.000 1.039 13 K CA 2.288 58.585 56.287 0.017 0.000 0.957 13 K CB -0.185 32.322 32.500 0.011 0.000 0.764 13 K HN -0.874 7.364 8.250 0.010 0.019 0.447 14 E N -0.015 120.193 120.200 0.014 0.000 2.147 14 E HA -0.388 3.970 4.350 0.014 0.000 0.199 14 E C 2.554 179.164 176.600 0.017 0.000 1.005 14 E CA 3.330 59.738 56.400 0.013 0.000 0.810 14 E CB -0.260 29.445 29.700 0.009 0.000 0.736 14 E HN -0.037 8.219 8.360 0.011 0.111 0.460 15 A N -2.759 120.072 122.820 0.018 0.000 1.975 15 A HA -0.147 4.182 4.320 0.016 0.000 0.215 15 A C 1.213 178.817 177.584 0.033 0.000 1.170 15 A CA 2.386 54.435 52.037 0.020 0.000 0.656 15 A CB -0.438 18.572 19.000 0.017 0.000 0.821 15 A HN 0.747 8.763 8.150 0.016 0.144 0.449 16 A N -1.110 121.733 122.820 0.038 0.000 2.015 16 A HA -0.212 4.147 4.320 0.066 0.000 0.219 16 A C 1.807 179.434 177.584 0.071 0.000 1.163 16 A CA 2.597 54.667 52.037 0.056 0.000 0.646 16 A CB -0.375 18.653 19.000 0.046 0.000 0.806 16 A HN -0.520 7.444 8.150 0.030 0.205 0.448 17 I N -6.650 113.953 120.570 0.055 0.000 2.500 17 I HA -0.435 3.782 4.170 0.078 0.000 0.252 17 I C 1.109 177.261 176.117 0.058 0.000 1.142 17 I CA 2.739 64.075 61.300 0.060 0.000 1.451 17 I CB -0.355 37.669 38.000 0.041 0.000 1.093 17 I HN 0.606 8.717 8.210 0.042 0.124 0.430 18 K N 0.642 121.066 120.400 0.040 0.000 2.103 18 K HA -0.390 3.941 4.320 0.018 0.000 0.207 18 K C 2.561 179.173 176.600 0.021 0.000 1.048 18 K CA 3.836 60.136 56.287 0.022 0.000 0.930 18 K CB -0.520 31.984 32.500 0.007 0.000 0.716 18 K HN -0.544 7.634 8.250 0.036 0.093 0.444 19 E N -0.620 119.614 120.200 0.057 0.000 2.107 19 E HA -0.223 4.078 4.350 -0.081 0.000 0.191 19 E C 2.353 179.096 176.600 0.238 0.000 0.982 19 E CA 2.875 59.326 56.400 0.086 0.000 0.809 19 E CB -0.445 29.385 29.700 0.216 0.000 0.756 19 E HN -0.700 7.687 8.360 0.070 0.015 0.459 20 L N -0.644 120.709 121.223 0.217 0.000 2.131 20 L HA -0.341 4.176 4.340 0.295 0.000 0.210 20 L C 1.857 178.821 176.870 0.156 0.000 1.092 20 L CA 3.654 58.624 54.840 0.217 0.000 0.759 20 L CB 0.042 42.196 42.059 0.159 0.000 0.903 20 L HN -0.635 7.601 8.230 0.162 0.091 0.435 21 K N -1.527 118.928 120.400 0.092 0.000 2.137 21 K HA -0.239 4.115 4.320 0.056 0.000 0.202 21 K C 2.378 178.996 176.600 0.030 0.000 1.052 21 K CA 2.810 59.128 56.287 0.052 0.000 0.961 21 K CB -0.068 32.449 32.500 0.028 0.000 0.741 21 K HN -0.208 7.970 8.250 0.082 0.121 0.452 22 Q N -1.683 118.111 119.800 -0.010 0.000 2.230 22 Q HA -0.215 4.088 4.340 -0.061 0.000 0.202 22 Q C 2.077 178.016 176.000 -0.102 0.000 0.963 22 Q CA 2.413 58.160 55.803 -0.093 0.000 0.866 22 Q CB -0.002 28.622 28.738 -0.190 0.000 0.931 22 Q HN -0.229 7.852 8.270 -0.003 0.187 0.452 23 Y N -2.988 117.326 120.300 0.023 0.000 2.269 23 Y HA -0.133 4.430 4.550 0.022 0.000 0.294 23 Y C 0.812 176.728 175.900 0.026 0.000 1.120 23 Y CA 1.690 59.806 58.100 0.027 0.000 1.159 23 Y CB 0.783 39.265 38.460 0.037 0.000 1.024 23 Y HN 0.247 8.465 8.280 0.116 0.131 0.532 24 G N -3.306 105.608 108.800 0.189 0.000 2.211 24 G HA2 -0.350 3.656 3.960 0.077 0.000 0.201 24 G HA3 -0.350 3.671 3.960 0.102 0.000 0.201 24 G C -0.327 174.631 174.900 0.096 0.000 0.997 24 G CA -0.239 44.928 45.100 0.111 0.000 0.652 24 G HN -0.404 7.895 8.290 0.193 0.107 0.500 25 I N -0.213 120.437 120.570 0.133 0.000 3.495 25 I HA -0.251 3.977 4.170 0.096 0.000 0.273 25 I C 0.067 176.203 176.117 0.031 0.000 1.313 25 I CA 0.880 62.246 61.300 0.109 0.000 1.313 25 I CB 0.097 38.211 38.000 0.190 0.000 1.355 25 I HN -0.757 7.514 8.210 0.194 0.056 0.623 26 G N -1.092 107.661 108.800 -0.079 0.000 2.503 26 G HA2 0.048 3.949 3.960 -0.098 0.000 0.257 26 G HA3 0.048 3.819 3.960 -0.316 0.000 0.257 26 G C 0.252 175.051 174.900 -0.168 0.000 1.214 26 G CA -0.916 44.073 45.100 -0.184 0.000 0.839 26 G HN -0.051 8.193 8.290 -0.077 0.000 0.559 27 D N 1.381 121.732 120.400 -0.081 0.000 2.263 27 D HA -0.318 4.319 4.640 -0.004 0.000 0.208 27 D C 1.546 177.834 176.300 -0.021 0.000 0.971 27 D CA 3.089 57.073 54.000 -0.025 0.000 0.867 27 D CB -0.165 40.634 40.800 -0.001 0.000 0.929 27 D HN 0.382 8.711 8.370 -0.068 0.000 0.492 28 Y N -0.026 120.115 120.300 -0.265 0.000 2.102 28 Y HA -0.463 4.025 4.550 -0.103 0.000 0.280 28 Y C 1.354 177.236 175.900 -0.029 0.000 1.178 28 Y CA 3.651 61.616 58.100 -0.225 0.000 1.146 28 Y CB -0.246 37.960 38.460 -0.424 0.000 0.968 28 Y HN -0.104 8.090 8.280 -0.077 0.040 0.504 29 Y N -5.489 114.878 120.300 0.112 0.000 2.439 29 Y HA -0.237 4.308 4.550 -0.008 0.000 0.292 29 Y C 2.123 178.024 175.900 0.002 0.000 1.130 29 Y CA 0.434 58.555 58.100 0.034 0.000 1.254 29 Y CB -1.415 37.083 38.460 0.063 0.000 1.000 29 Y HN -0.447 7.545 8.280 -0.480 0.001 0.554 30 I N -2.411 118.228 120.570 0.116 0.000 2.439 30 I HA -0.318 3.903 4.170 0.085 0.000 0.251 30 I C 0.957 177.088 176.117 0.024 0.000 1.139 30 I CA 2.634 63.975 61.300 0.068 0.000 1.438 30 I CB -0.237 37.792 38.000 0.047 0.000 1.085 30 I HN -0.403 7.685 8.210 0.073 0.166 0.427 31 K N 0.208 120.600 120.400 -0.013 0.000 2.044 31 K HA -0.098 4.202 4.320 -0.034 0.000 0.204 31 K C 2.569 179.123 176.600 -0.078 0.000 1.045 31 K CA 1.784 58.037 56.287 -0.056 0.000 0.951 31 K CB -0.314 32.126 32.500 -0.099 0.000 0.738 31 K HN -0.037 8.100 8.250 -0.015 0.105 0.443 32 L N -2.085 119.069 121.223 -0.114 0.000 2.263 32 L HA -0.254 3.997 4.340 -0.148 0.000 0.216 32 L C 1.115 177.962 176.870 -0.038 0.000 1.111 32 L CA 2.987 57.764 54.840 -0.105 0.000 0.773 32 L CB -1.448 40.562 42.059 -0.082 0.000 0.906 32 L HN 0.290 8.324 8.230 -0.132 0.117 0.439 33 I N -1.555 119.010 120.570 -0.008 0.000 2.206 33 I HA -0.417 3.752 4.170 -0.001 0.000 0.239 33 I C 1.986 178.098 176.117 -0.008 0.000 1.078 33 I CA 3.276 64.577 61.300 0.001 0.000 1.367 33 I CB -0.120 37.893 38.000 0.021 0.000 1.078 33 I HN -0.691 7.459 8.210 0.003 0.061 0.413 34 N N -1.529 117.165 118.700 -0.010 0.000 2.334 34 N HA -0.362 4.374 4.740 -0.006 0.000 0.187 34 N C 1.072 176.571 175.510 -0.018 0.000 1.016 34 N CA 2.895 55.938 53.050 -0.012 0.000 0.879 34 N CB -0.007 38.473 38.487 -0.012 0.000 0.965 34 N HN -0.549 7.826 8.380 -0.008 0.000 0.438 35 N N -1.663 117.021 118.700 -0.027 0.000 2.396 35 N HA -0.140 4.584 4.740 -0.026 0.000 0.180 35 N C -0.807 174.691 175.510 -0.020 0.000 1.028 35 N CA 1.180 54.213 53.050 -0.029 0.000 0.893 35 N CB 1.159 39.619 38.487 -0.045 0.000 0.967 35 N HN -0.657 7.655 8.380 -0.034 0.049 0.440 36 A N -0.407 122.403 122.820 -0.017 0.000 2.466 36 A HA -0.064 4.248 4.320 -0.014 0.000 0.238 36 A C -0.802 176.776 177.584 -0.009 0.000 1.074 36 A CA 0.791 52.821 52.037 -0.013 0.000 0.774 36 A CB 0.325 19.319 19.000 -0.010 0.000 1.015 36 A HN -0.206 7.768 8.150 -0.017 0.166 0.498 37 K N -0.184 120.211 120.400 -0.008 0.000 2.244 37 K HA 0.028 4.344 4.320 -0.006 0.000 0.200 37 K C 0.457 177.055 176.600 -0.005 0.000 1.052 37 K CA 1.274 57.557 56.287 -0.006 0.000 0.980 37 K CB 0.676 33.173 32.500 -0.006 0.000 0.838 37 K HN 0.245 8.490 8.250 -0.008 0.000 0.481 38 T N -4.461 110.090 114.554 -0.005 0.000 3.057 38 T HA 0.123 4.471 4.350 -0.003 0.000 0.312 38 T C -0.464 174.234 174.700 -0.003 0.000 1.227 38 T CA -1.677 60.421 62.100 -0.004 0.000 0.929 38 T CB 1.342 70.208 68.868 -0.004 0.000 1.986 38 T HN -0.805 7.432 8.240 -0.006 0.000 0.579 39 V N -1.662 118.251 119.914 -0.002 0.000 3.161 39 V HA 0.158 4.278 4.120 -0.000 0.000 0.228 39 V C 0.524 176.617 176.094 -0.001 0.000 1.415 39 V CA 0.923 63.222 62.300 -0.000 0.000 1.285 39 V CB 0.920 32.744 31.823 0.001 0.000 1.100 39 V HN -0.095 8.094 8.190 -0.002 0.000 0.478 40 E N 0.408 120.607 120.200 -0.001 0.000 2.147 40 E HA -0.341 4.009 4.350 -0.000 0.000 0.199 40 E C 1.841 178.439 176.600 -0.004 0.000 1.005 40 E CA 4.070 60.468 56.400 -0.002 0.000 0.810 40 E CB -0.281 29.417 29.700 -0.003 0.000 0.736 40 E HN 0.505 8.864 8.360 -0.002 0.000 0.460 41 G N -2.693 106.104 108.800 -0.006 0.000 2.494 41 G HA2 -0.105 3.849 3.960 -0.011 0.000 0.216 41 G HA3 -0.105 3.849 3.960 -0.010 0.000 0.216 41 G C 1.148 176.043 174.900 -0.009 0.000 1.140 41 G CA 1.219 46.313 45.100 -0.009 0.000 0.801 41 G HN -0.494 7.778 8.290 -0.005 0.016 0.536 42 V N 3.765 123.677 119.914 -0.004 0.000 2.295 42 V HA -0.499 3.619 4.120 -0.003 0.000 0.246 42 V C 1.671 177.767 176.094 0.004 0.000 1.049 42 V CA 3.868 66.168 62.300 -0.001 0.000 1.024 42 V CB -0.388 31.436 31.823 0.002 0.000 0.648 42 V HN -0.853 7.211 8.190 -0.004 0.124 0.447 43 E N -1.649 118.554 120.200 0.006 0.000 2.047 43 E HA -0.237 4.124 4.350 0.018 0.000 0.191 43 E C 2.362 178.966 176.600 0.007 0.000 0.987 43 E CA 2.667 59.074 56.400 0.011 0.000 0.799 43 E CB -0.532 29.175 29.700 0.012 0.000 0.752 43 E HN -0.214 8.148 8.360 0.004 0.000 0.449 44 S N 0.011 115.710 115.700 -0.002 0.000 2.447 44 S HA -0.266 4.200 4.470 -0.008 0.000 0.233 44 S C 2.238 176.825 174.600 -0.022 0.000 1.006 44 S CA 2.739 60.933 58.200 -0.010 0.000 0.957 44 S CB 0.031 63.224 63.200 -0.012 0.000 0.773 44 S HN -0.664 7.644 8.310 -0.002 0.000 0.507 45 L N 2.980 124.191 121.223 -0.020 0.000 1.970 45 L HA -0.352 3.961 4.340 -0.046 0.000 0.212 45 L C 1.955 178.797 176.870 -0.047 0.000 1.071 45 L CA 3.749 58.568 54.840 -0.034 0.000 0.751 45 L CB -0.564 41.482 42.059 -0.022 0.000 0.889 45 L HN 0.235 8.225 8.230 -0.012 0.233 0.432 46 K N -1.259 119.132 120.400 -0.016 0.000 2.031 46 K HA -0.363 3.944 4.320 -0.022 0.000 0.205 46 K C 2.141 178.724 176.600 -0.028 0.000 1.049 46 K CA 2.921 59.206 56.287 -0.004 0.000 0.939 46 K CB -0.540 31.991 32.500 0.053 0.000 0.717 46 K HN -0.701 7.550 8.250 0.001 0.000 0.438 47 N N -0.720 117.973 118.700 -0.013 0.000 2.272 47 N HA -0.333 4.390 4.740 -0.030 0.000 0.185 47 N C 2.125 177.602 175.510 -0.056 0.000 1.014 47 N CA 3.482 56.518 53.050 -0.024 0.000 0.870 47 N CB 0.113 38.601 38.487 0.001 0.000 0.975 47 N HN -0.385 7.997 8.380 0.002 0.000 0.433 48 E N -0.320 119.844 120.200 -0.060 0.000 2.112 48 E HA -0.240 4.072 4.350 -0.062 0.000 0.190 48 E C 2.091 178.628 176.600 -0.106 0.000 0.979 48 E CA 2.536 58.892 56.400 -0.073 0.000 0.814 48 E CB 0.037 29.698 29.700 -0.066 0.000 0.762 48 E HN -0.215 7.890 8.360 -0.052 0.224 0.460 49 I N -3.708 116.778 120.570 -0.140 0.000 2.454 49 I HA -0.400 3.634 4.170 -0.227 0.000 0.254 49 I C 1.157 177.183 176.117 -0.152 0.000 1.156 49 I CA 3.188 64.363 61.300 -0.208 0.000 1.433 49 I CB -0.183 37.612 38.000 -0.342 0.000 1.082 49 I HN -0.536 7.500 8.210 -0.123 0.099 0.432 50 L N -1.537 119.600 121.223 -0.143 0.000 2.179 50 L HA -0.273 3.953 4.340 -0.189 0.000 0.208 50 L C 2.635 179.416 176.870 -0.149 0.000 1.096 50 L CA 2.732 57.458 54.840 -0.191 0.000 0.779 50 L CB -0.493 41.383 42.059 -0.304 0.000 0.922 50 L HN -0.182 7.842 8.230 -0.128 0.128 0.443 51 K N -0.347 119.987 120.400 -0.110 0.000 2.360 51 K HA -0.249 4.026 4.320 -0.075 0.000 0.201 51 K C -0.334 176.225 176.600 -0.068 0.000 1.046 51 K CA 2.295 58.535 56.287 -0.078 0.000 0.945 51 K CB 0.212 32.676 32.500 -0.060 0.000 0.750 51 K HN -0.612 7.465 8.250 -0.106 0.109 0.464 52 A N -3.810 118.964 122.820 -0.077 0.000 3.448 52 A HA 0.157 4.448 4.320 -0.049 0.000 0.232 52 A C -1.552 175.996 177.584 -0.061 0.000 1.018 52 A CA -0.633 51.367 52.037 -0.061 0.000 0.996 52 A CB -0.607 18.360 19.000 -0.055 0.000 1.283 52 A HN -0.853 7.077 8.150 -0.094 0.163 0.586 53 L N 0.883 122.073 121.223 -0.055 0.000 1.988 53 L HA 0.045 4.456 4.340 -0.023 -0.085 0.207 53 L C -0.382 176.490 176.870 0.005 0.000 1.071 53 L CA 3.518 58.345 54.840 -0.022 0.000 0.744 53 L CB -0.851 41.195 42.059 -0.021 0.000 0.893 53 L HN -0.525 7.666 8.230 -0.065 0.000 0.433 54 P HA 0.050 4.479 4.420 0.015 0.000 0.235 54 P C -0.936 176.364 177.300 -0.000 0.000 1.765 54 P CA -0.316 62.787 63.100 0.005 0.000 1.034 54 P CB -1.971 29.729 31.700 -0.000 0.000 1.984 55 T N 0.959 115.514 114.554 0.003 0.000 2.937 55 T HA 0.220 4.566 4.350 -0.007 0.000 0.283 55 T C -0.530 174.172 174.700 0.004 0.000 1.012 55 T CA -1.589 60.509 62.100 -0.003 0.000 0.997 55 T CB 1.878 70.738 68.868 -0.013 0.000 1.136 55 T HN -0.141 8.051 8.240 0.012 0.055 0.551 56 E N 0.000 120.200 120.200 0.001 0.000 0.000 56 E HA 0.000 4.352 4.350 0.003 0.000 0.000 56 E CA 0.000 56.401 56.400 0.002 0.000 0.000 56 E CB 0.000 29.700 29.700 -0.000 0.000 0.000 56 E HN 0.000 8.358 8.360 -0.003 0.000 0.000